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Identifying molecular targets of Aspiletrein-derived steroidal saponins in lung cancer using network pharmacology and

Iksen Iksen1,2, Wasita Witayateeraporn1, Tanakrit Wirojwongchai1

  • 1Department of Pharmacology and Physiology, Faculty of Pharmaceutical Sciences, Chulalongkorn University, 254 Phayathai, Wangmai, Pathumwan, Bangkok, 10330, Thailand.

Scientific Reports
|January 27, 2023
PubMed

Insights

Aspiletreins show potential anticancer effects against non-small cell lung cancer (NSCLC). Network pharmacology identified key targets like STAT3 and VEGFA, offering new avenues for lung cancer drug discovery.

Area of Science:

  • Pharmacology
  • Computational Biology
  • Oncology

Background:

  • Lung cancer is a leading cause of cancer deaths globally, necessitating novel therapeutic strategies.
  • Aspiletreins, natural compounds from Aspidistra letreae, have shown preliminary in vitro anticancer activity.
  • The molecular mechanisms underlying the anticancer effects of most Aspiletreins remain unelucidated.

Purpose of the Study:

  • To investigate the potential anticancer molecular mechanisms of Aspiletreins against non-small cell lung cancer (NSCLC) using in silico methods.
  • To identify key molecular targets and pathways involved in the action of Aspiletreins in NSCLC.
  • To validate the interactions between Aspiletreins and their predicted targets.

Main Methods:

  • In silico network pharmacology was employed to predict compound-target interactions using the Swiss Target Prediction database.
  • Key mediators in NSCLC were identified from genetic databases.
  • Compound-target networks were constructed using STRING and visualized with Cytoscape.
  • Gene Ontology and Kyoto Encyclopedia of Genes and Genomes pathway analyses were performed.
  • Molecular docking and molecular dynamic simulations were utilized to assess target-compound interactions.

Main Results:

  • Network pharmacology predicted potential targets for Aspiletreins in NSCLC, including STAT3, VEGFA, HSP90AA1, FGF2, and IL2.
  • Pathway analysis indicated relevance of identified pathways to cancer pathogenesis.
  • Molecular docking and dynamic analyses confirmed interactions, such as hydrogen bonding and Van der Waals forces, between Aspiletreins and key targets.

Conclusions:

  • This study identifies potential molecular targets for Aspiletreins in the treatment of NSCLC.
  • The integrated approach of network pharmacology, bioinformatics, and molecular docking provides a powerful framework for discovering new drug targets.
  • Aspiletreins represent a promising class of compounds for further investigation in lung cancer therapy.

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